N-(3-aminopropyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid

C17H21BrF3N5O4 — CID 127040728

IUPACN-(3-aminopropyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CCn2cc(C(=O)NCCCN)nn2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20BrN5O2.C2HF3O2/c1-23-14-4-3-11(9-12(14)16)5-8-21-10-13(19-20-21)15(22)18-7-2-6-17;3-2(4,5)1(6)7/h3-4,9-10H,2,5-8,17H2,1H3,(H,18,22);(H,6,7)
InChIKeyMFSWNJWBTJVXOI-UHFFFAOYSA-N
MW496.28 g/mol
LogP2.00
Rot. Bonds8

About N-(3-aminopropyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-(3-aminopropyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127040728) has the molecular formula C17H21BrF3N5O4 and a molecular weight of 496.28 g/mol. Its IUPAC name is N-(3-aminopropyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-aminopropyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127040728
Molecular FormulaC17H21BrF3N5O4
Molecular Weight496.28 g/mol
Exact Mass495.07
IUPAC NameN-(3-aminopropyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CCn2cc(C(=O)NCCCN)nn2)cc1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20BrN5O2.C2HF3O2/c1-23-14-4-3-11(9-12(14)16)5-8-21-10-13(19-20-21)15(22)18-7-2-6-17;3-2(4,5)1(6)7/h3-4,9-10H,2,5-8,17H2,1H3,(H,18,22);(H,6,7)
InChIKeyMFSWNJWBTJVXOI-UHFFFAOYSA-N
XLogP2.00
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.28
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-aminopropyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127040728) is N-(3-aminopropyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-aminopropyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-aminopropyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(CCn2cc(C(=O)NCCCN)nn2)cc1Br.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-aminopropyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MFSWNJWBTJVXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5O2.C2HF3O2/c1-23-14-4-3-11(9-12(14)16)5-8-21-10-13(19-20-21)15(22)18-7-2-6-17;3-2(4,5)1(6)7/h3-4,9-10H,2,5-8,17H2,1H3,(H,18,22);(H,6,7).
What are the key properties of N-(3-aminopropyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(3-aminopropyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 496.28 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127040728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).